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IFLAB-ZINC04939938

 MMsINC code: MMs02067496
Type: Neutral
Formula: C22H20N4O3
SMILES:   O1c2cc(ccc2OC1)C(=O)Nc1cc(ccc1)-c1nnc(N2CCCC2)cc1
InChI:   InChI=1/C22H20N4O3/c27-22(16-6-8-19-20(13-16)29-14-28-19)23-17-5-3-4-15(12-17)18-7-9-21(25-24-18)26-10-1-2-11-26/h3-9,12-13H,1-2,10-11,14H2,(H,23,27)

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Potential Energy
Epot(MMFF94)=167.819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.427 g/mol  logS: -5.23088  SlogP: 3.7248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224979  Sterimol/B1: 2.56289  Sterimol/B2: 2.95132  Sterimol/B3: 3.18353
  Sterimol/B4: 9.9992  Sterimol/L: 18.8435 
 
 Surface and Volume Properties
  Accessible surface: 661.973  Positive charged surface: 420.857  Negative charged surface: 235.708  Volume: 361.875
  Hydrophobic surface: 510.36  Hydrophilic surface: 151.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.